Navigation

HEAS Data Platform · Materials Science Database

K2CePrTi4O12

Alexandria ALEX

Alex-ID: agm011243495 · Space group: C2 (#5)

Basic Information

Formula
K2CePrTi4O12
Alex-ID
agm011243495
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
242.32
ų
Cell a
5.5657
Å
Cell b
5.5657
Å
Cell c
9.6482
Å
α angle
72.56
°
β angle
107.44
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CePrTi4O12
K
2.00 · 10.0%
Ce
1.00 · 5.0%
Pr
1.00 · 5.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-3.3723
eV/atom
Corrected total energy
-171.4470
eV
Raw total energy
-163.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
6.4865
Total magnetisation
0.9732
μB

Additional Information

Prototype ID

ABC2D4E12_1_spg8

Decomposition

Ce5Ti2O12 Pr2Ti2O7 K2Ti2O5 Ce3Ti4O12 K3Ti8O17

Computed at

2024-12-07 04:52:51.578723

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011243495).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011243495
data_agm011243495
_cell_length_a     5.56573
_cell_length_b     5.56573
_cell_length_c     9.64817
_cell_angle_alpha  72.56405
_cell_angle_beta   107.43595
_cell_angle_gamma  120.22852
_cell_volume       242.32337
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.62073 0.12202 0.24956 1.00000
  K2 K 0.12202 0.62073 0.75044 1.00000
  Ce1 Ce 0.35489 0.35489 0.50000 1.00000
  Pr1 Pr 0.85950 0.85950 0.00000 1.00000
  Ti1 Ti 0.73935 0.99122 0.62384 1.00000
  Ti2 Ti 0.23748 0.48988 0.12415 1.00000
  Ti3 Ti 0.99122 0.73935 0.37616 1.00000
  Ti4 Ti 0.48988 0.23748 0.87585 1.00000
  O1 O 0.61760 0.11399 0.75076 1.00000
  O2 O 0.11399 0.61760 0.24924 1.00000
  O3 O 0.39775 0.94454 0.48467 1.00000
  O4 O 0.89658 0.43922 0.98515 1.00000
  O5 O 0.94454 0.39775 0.51533 1.00000
  O6 O 0.43922 0.89658 0.01485 1.00000
  O7 O 0.09869 0.07769 0.78327 1.00000
  O8 O 0.59531 0.57666 0.28749 1.00000
  O9 O 0.57666 0.59531 0.71251 1.00000
  O10 O 0.07769 0.09869 0.21673 1.00000
  O11 O 0.91449 0.91449 0.50000 1.00000
  O12 O 0.41088 0.41088 0.00000 1.00000
Get direct link